CHINESE JOURNAL OF ENERGETIC MATERIALS
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3,4-二(3-氰基氧化呋咱基)氧化呋咱合成、晶体结构与性能
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1.西安近代化学研究所, 陕西 西安 710065;2.氟氮化工资源高效开发与利用国家重点实验室, 陕西 西安 710065

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国家自然科学基金资助(21805224)


Synthesis, Crystal Structure and Properties of 3,4-bis(3-cyanofuroxan-4-yl)furoxan
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Affiliation:

1.Modern Chemistry Research Institution, Xi′an 710065,China;2.State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi′an 710065,China

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    摘要:

    以3,4-二氰基氧化呋咱为原料,利用氰基的多步官能团转化合成了联三氧化呋咱含能化合物3,4-二(3-氰基氧化呋咱基)氧化呋咱(BCTFO)。利用红外光谱、核磁共振、元素分析对产物结构进行了表征,结合GIAO法理论模拟,完成了13C NMR和15N NMR谱的归属研究。首次培养了适合单晶X-射线衍射分析的BCTFO单晶,测试结果发现BCTFO属于单斜晶系,空间群为C2/ca=19.742(4) Å,b=8.851(2) Å,c=29.275(7) Å,V=4951.3(19) Å3Z=8,ρ=1.75 g∙cm-3F(000)=2600,S=1.043,R1=0.0491,wR2=0.1375。基于实测密度(ρ=1.76 g∙cm-3)和预估生成焓(ΔfH(s)=806.7 kJ∙mol-1),利用Explo5(V6.04)软件预估BCTFO的爆速(D)和爆压(P)分别为8086 m·s-1和27.3 GPa。采用差示扫描量热仪(DSC)和热重分析仪(TG)研究了BCTFO的热分解过程,其热分解峰温为235.4 ℃。按 BAM 标准方法测试BCTFO的感度,其撞击感度为16 J,摩擦感度为330 N。

    Abstract:

    3, 4-bis(3-cyanofurazan) furazan oxide(BCTFO) was synthesized from 3, 4-dicyanofurazan as raw material by multistep functional group transformation of cyanide. The structure of BCTFO was characterized by IR, 13C and 15N NMR and elemental analysis. Combined with the theoretical simulation of GIAO method, the attribution of 13C NMR and 15N NMR spectra was completed. The single crystal of BCTFO was cultivated for the first time, which belongs to monoclinic, C2/c space group. The unit cell parameters are a=19.742(4) Å, b=8.851(2) Å, c=29.275(7) Å,V=4951.3(19) Å3Z=8, ρ=1.75 g·cm-3F(000)=2600, S=1.043, R1=0.0491, wR2=0.1375. Based on the determined density (ρ=1.76 g·cm-3) and calculated enthalpy of formation (ΔfH(s)=806.7 kJ∙mol-3), the detonation velocity (D) and detonation pressure (P) of the BCTFO are estimated to be 8086 m·s-1 and 27.3 GPa by using Explo5(V6.04). Differential scanning calorimetry (DSC) and thermogravimetric analyzer (TG) were used to study the thermal decomposition process of BCTFO. The peak temperature of thermal decomposition was Tdec=235.4 ℃. The sensitivity of BCTFO was measured according to BAM standard method, the impact sensitivity is 16 J and the friction sensitivity is 330 N.

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翟连杰,常佩,许诚,等.3,4-二(3-氰基氧化呋咱基)氧化呋咱合成、晶体结构与性能[J].含能材料, 2021, 29(8):694-699. DOI:10.11943/CJEM2021048.
ZHAI Lian-jie, CHANG Pei, XU Cheng, et al. Synthesis, Crystal Structure and Properties of 3,4-bis(3-cyanofuroxan-4-yl)furoxan[J]. Chinese Journal of Energetic Materials, 2021, 29(8):694-699. DOI:10.11943/CJEM2021048.

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历史
  • 收稿日期: 2021-03-07
  • 最后修改日期: 2021-06-19
  • 录用日期: 2021-05-26
  • 在线发布日期: 2021-06-09
  • 出版日期: 2021-08-25